A1IJC
Summary
| Name: | (2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide |
| Formula: | C24 H29 F3 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 498.558 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H29F3N2O4S/c1-15(2)13-21(23(31)28-14-16(3)30)29-22(24(25,26)27)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34(4,32)33/h5-12,15,21-22,29H,13-14H2,1-4H3,(H,28,31)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | NZWQSEGBYPEJET-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)NCC(=O)C)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NCC(=O)C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F |
